#------------------------------------------------------------------------------
#$Date: 2016-02-05 00:22:01 +0200 (Fri, 05 Feb 2016) $
#$Revision: 175955 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/37/7223750.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7223750
loop_
_publ_author_name
'Asha, K. S.'
'Makkitaya, Madhuri'
'Sirohi, Anshu'
'Yadav, Lalit'
'Sheet, Goutam'
'Mandal, Sukhendu'
_publ_section_title
;
 A series of s-block (Ca, Sr and Ba) metal--organic frameworks: synthesis
 and structure--property correlation
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1046
_journal_paper_doi               10.1039/C5CE01995H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C72.5 H54.5 Ca3.5 N2.5 O23'
_chemical_formula_weight         1468.96
_chemical_name_common            CalciumMOF
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-12-17 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.994(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.281(4)
_cell_length_b                   20.849(3)
_cell_length_c                   30.699(4)
_cell_measurement_temperature    298(2)
_cell_volume                     18098(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2351
_diffrn_reflns_av_unetI/netI     0.2646
_diffrn_reflns_laue_measured_fraction_full 0.962
_diffrn_reflns_laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            75149
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.410
_diffrn_reflns_theta_min         2.321
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_description       platelike
_exptl_crystal_F_000             6088
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.072
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         21771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.2647
_refine_ls_R_factor_gt           0.1250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1324P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2347
_refine_ls_wR_factor_ref         0.2952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8260
_reflns_number_total             21771
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01995h2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 7223750--7223752.cif.'
_cod_original_formula_sum        'C72.50 H54.50 Ca3.50 N2.50 O23'
_cod_database_code               7223750
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.960
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ca1 Ca 0.5098 0.7380 0.3128 0.027 Uani 1 1 d . . .
Ca2 Ca 0.5406 0.7088 0.4308 0.028 Uani 1 1 d . . .
Ca3 Ca 0.6239 0.8285 0.4863 0.039 Uani 1 1 d . . .
Ca4 Ca 0.4710 0.5844 0.4967 0.060 Uani 0.5 1 d . . P
O1 O 0.4443 0.8140 0.3091 0.050 Uani 1 1 d . . .
O2 O 0.5544 0.7612 0.2525 0.051 Uani 1 1 d . . .
O3 O 0.5393 0.8192 0.3619 0.036 Uani 1 1 d . . .
O4 O 0.4938 0.6377 0.2858 0.051 Uani 1 1 d . . .
O5 O 0.5704 0.6864 0.3536 0.041 Uani 1 1 d . . .
O6 O 0.5891 0.6220 0.4080 0.064 Uani 1 1 d . . .
O7 O 0.5875 0.8048 0.4186 0.036 Uani 1 1 d . . .
O8 O 0.4903 0.7812 0.4695 0.067 Uani 1 1 d . . .
H8A H 0.4680 0.7992 0.4518 0.100 Uiso 1 1 d R U .
H8B H 0.5069 0.8140 0.4817 0.100 Uiso 1 1 d R U .
O9 O 0.5942 0.7242 0.4948 0.042 Uani 1 1 d . . .
O10 O 0.4699 0.6349 0.4272 0.062 Uani 1 1 d . . .
O11 O 0.7001 0.7918 0.4684 0.064 Uani 1 1 d . . .
H11A H 0.6999 0.7499 0.4615 0.096 Uiso 1 1 d R U .
H11B H 0.7207 0.7968 0.4907 0.096 Uiso 1 1 d R U .
O12 O 0.6381 0.9360 0.4713 0.097 Uani 1 1 d . . .
H12A H 0.6124 0.9745 0.4729 0.145 Uiso 1 1 d R U .
H12B H 0.6707 0.9585 0.4610 0.145 Uiso 1 1 d R U .
O13 O 0.5520 0.8635 0.5146 0.057 Uani 1 1 d . . .
O14 O 0.4714 0.7135 0.3802 0.036 Uani 1 1 d . . .
O15 O 0.5432 0.6460 0.5016 0.047 Uani 1 1 d . . .
O16 O 0.5334 0.9552 0.5434 0.234 Uani 1 1 d . . .
O17 O 0.6623 0.8424 0.5521 0.064 Uani 1 1 d . . .
O18 O 0.7356 0.8077 0.5501 0.077 Uani 1 1 d . . .
C80 C 0.5213 0.4925 0.4151 0.187 Uani 1 1 d . . .
O19 O 0.4352 0.6863 0.5206 0.306 Uani 1 1 d . . .
H H 0.4334 0.7887 0.5027 0.459 Uiso 1 1 d R U .
HA H 0.4307 0.7536 0.5788 0.459 Uiso 1 1 d R U .
H19A H 0.4037 0.7108 0.5698 0.459 Uiso 1 1 d R U .
H19B H 0.3891 0.7382 0.4990 0.459 Uiso 1 1 d R U .
O20 O 0.3985 0.5274 0.4898 0.176 Uani 1 1 d . . .
C54 C 0.5402 0.8967 0.5464 0.085 Uani 1 1 d . . .
C55 C 0.5323 0.8655 0.5897 0.061 Uani 1 1 d . . .
C60 C 0.5113 0.8940 0.6218 0.241 Uani 1 1 d . . .
H60 H 0.5011 0.9361 0.6182 0.290 Uiso 1 1 calc R U .
C59 C 0.5034 0.8621 0.6632 0.202 Uani 1 1 d . . .
H59 H 0.4874 0.8834 0.6851 0.242 Uiso 1 1 calc R U .
C58 C 0.5184 0.8035 0.6697 0.072 Uani 1 1 d . . .
C61 C 0.5091 0.7697 0.7116 0.078 Uani 1 1 d . . .
C63 C 0.5095 0.7015 0.7127 0.072 Uani 1 1 d . . .
H63 H 0.5165 0.6791 0.6874 0.087 Uiso 1 1 calc R U .
C64 C 0.5000 0.6676 0.7500 0.063 Uani 1 2 d S T P
C65 C 0.5000 0.5969 0.7500 0.052 Uani 1 2 d S T P
C66 C 0.4957 0.5610 0.7117 0.063 Uani 1 1 d . . .
H66 H 0.4927 0.5825 0.6853 0.076 Uiso 1 1 calc R U .
C67 C 0.4958 0.4960 0.7116 0.055 Uani 1 1 d . . .
H67 H 0.4930 0.4742 0.6853 0.066 Uiso 1 1 calc R U .
C20 C 0.5000 0.5385 0.2500 0.045 Uani 1 2 d S T P
C19 C 0.5000 0.6097 0.2500 0.040 Uani 1 2 d S T P
C53 C 0.5794 0.6168 0.5864 0.060 Uani 1 1 d . . .
H53 H 0.5509 0.5977 0.5783 0.073 Uiso 1 1 calc R U .
C52 C 0.6005 0.6026 0.6266 0.061 Uani 1 1 d . . .
H52 H 0.5850 0.5751 0.6454 0.073 Uiso 1 1 calc R U .
C51 C 0.6435 0.6277 0.6395 0.043 Uani 1 1 d . . .
C11 C 0.1662 0.8888 0.1825 0.047 Uani 1 1 d . . .
C12 C 0.1452 0.9325 0.2105 0.045 Uani 1 1 d . . .
H12 H 0.1164 0.9511 0.2026 0.054 Uiso 1 1 calc R U .
C13 C 0.1666 0.9489 0.2502 0.046 Uani 1 1 d . . .
C15 C 0.1452 0.9972 0.2796 0.042 Uani 1 1 d . . .
C17 C 0.1249 1.0527 0.2643 0.042 Uani 1 1 d . . .
H17 H 0.1229 1.0598 0.2344 0.050 Uiso 1 1 calc R U .
C18 C 0.1073 1.0984 0.2925 0.036 Uani 1 1 d . . .
H18 H 0.0944 1.1363 0.2816 0.043 Uiso 1 1 calc R U .
C25 C 0.6088 0.5878 0.3369 0.037 Uani 1 1 d . . .
C24 C 0.5885 0.6347 0.3681 0.038 Uani 1 1 d . . .
C56 C 0.5452 0.8057 0.5969 0.117 Uani 1 1 d . . .
H56 H 0.5587 0.7824 0.5745 0.141 Uiso 1 1 calc R U .
C57 C 0.5394 0.7769 0.6367 0.157 Uani 1 1 d . . .
H57 H 0.5513 0.7356 0.6404 0.189 Uiso 1 1 calc R U .
C1 C 0.4253 0.7958 0.2741 0.035 Uani 1 1 d . . .
C47 C 0.5782 0.6768 0.5156 0.036 Uani 1 1 d . . .
C29 C 0.3787 0.6868 0.3514 0.049 Uani 1 1 d . . .
H29 H 0.3898 0.7282 0.3467 0.059 Uiso 1 1 calc R U .
C28 C 0.4049 0.6445 0.3775 0.040 Uani 1 1 d . . .
C27 C 0.4518 0.6651 0.3960 0.039 Uani 1 1 d . . .
C33 C 0.3877 0.5833 0.3850 0.047 Uani 1 1 d . . .
H33 H 0.4044 0.5552 0.4030 0.056 Uiso 1 1 calc R U .
C32 C 0.3453 0.5639 0.3654 0.051 Uani 1 1 d . . .
H32 H 0.3340 0.5227 0.3705 0.061 Uiso 1 1 calc R U .
C31 C 0.3193 0.6051 0.3383 0.045 Uani 1 1 d . . .
C34 C 0.2762 0.5830 0.3146 0.045 Uani 1 1 d . . .
C39 C 0.2448 0.5384 0.3325 0.052 Uani 1 1 d . . .
H39 H 0.2502 0.5232 0.3606 0.063 Uiso 1 1 calc R U .
C38 C 0.2055 0.5165 0.3086 0.055 Uani 1 1 d . . .
C37 C 0.1980 0.5395 0.2671 0.055 Uani 1 1 d . . .
H37 H 0.1719 0.5249 0.2512 0.066 Uiso 1 1 calc R U .
C36 C 0.2283 0.5840 0.2480 0.049 Uani 1 1 d . . .
C35 C 0.2671 0.6042 0.2720 0.048 Uani 1 1 d . . .
H35 H 0.2881 0.6330 0.2594 0.057 Uiso 1 1 calc R U .
C72 C 0.7214 0.8931 0.7024 0.049 Uani 1 1 d . . .
C40 C 0.1720 0.4701 0.3283 0.053 Uani 1 1 d . . .
C42 C 0.1885 0.4242 0.3592 0.048 Uani 1 1 d . . .
H42 H 0.2203 0.4237 0.3676 0.057 Uiso 1 1 calc R U .
C43 C 0.1577 0.3804 0.3766 0.041 Uani 1 1 d . . .
H43 H 0.1688 0.3515 0.3975 0.050 Uiso 1 1 calc R U .
C22 C 0.6107 0.8785 0.3637 0.037 Uani 1 1 d . . .
C21 C 0.5767 0.8306 0.3821 0.033 Uani 1 1 d . . .
C23 C 0.5945 0.9223 0.3331 0.062 Uani 1 1 d . . .
H23 H 0.5628 0.9217 0.3243 0.074 Uiso 1 1 calc R U .
C41 C 0.1247 0.4672 0.3155 0.068 Uani 1 1 d . . .
H41 H 0.1131 0.4959 0.2947 0.081 Uiso 1 1 calc R U .
C30 C 0.3361 0.6674 0.3325 0.051 Uani 1 1 d . . .
H30 H 0.3186 0.6963 0.3157 0.062 Uiso 1 1 calc R U .
C2 C 0.3749 0.8144 0.2641 0.042 Uani 1 1 d . . .
C8 C 0.3489 0.7868 0.2308 0.047 Uani 1 1 d . . .
H8 H 0.3629 0.7554 0.2137 0.056 Uiso 1 1 calc R U .
C6 C 0.3030 0.8042 0.2220 0.053 Uani 1 1 d . . .
H6 H 0.2859 0.7826 0.2004 0.064 Uiso 1 1 calc R U .
C5 C 0.2809 0.8544 0.2453 0.050 Uani 1 1 d . . .
C9 C 0.2331 0.8792 0.2341 0.048 Uani 1 1 d . . .
C14 C 0.2104 0.9217 0.2608 0.051 Uani 1 1 d . . .
H14 H 0.2249 0.9330 0.2871 0.061 Uiso 1 1 calc R U .
C10 C 0.2096 0.8631 0.1943 0.051 Uani 1 1 d . . .
H10 H 0.2239 0.8343 0.1755 0.062 Uiso 1 1 calc R U .
C4 C 0.3074 0.8806 0.2796 0.084 Uani 1 1 d . . .
H4 H 0.2936 0.9118 0.2969 0.100 Uiso 1 1 calc R U .
C3 C 0.3536 0.8619 0.2890 0.075 Uani 1 1 d . . .
H3 H 0.3703 0.8811 0.3118 0.091 Uiso 1 1 calc R U .
C50 C 0.6653 0.6686 0.6103 0.085 Uani 1 1 d . . .
H50 H 0.6947 0.6860 0.6175 0.102 Uiso 1 1 calc R U .
C49 C 0.6439 0.6840 0.5707 0.075 Uani 1 1 d . . .
H49 H 0.6592 0.7117 0.5518 0.090 Uiso 1 1 calc R U .
C48 C 0.6011 0.6594 0.5587 0.036 Uani 1 1 d . . .
C16 C 0.1472 0.9872 0.3242 0.052 Uani 1 1 d . . .
H16 H 0.1610 0.9499 0.3352 0.062 Uiso 1 1 calc R U .
C26 C 0.6289 0.5321 0.3527 0.053 Uani 1 1 d . . .
H26 H 0.6302 0.5245 0.3825 0.064 Uiso 1 1 calc R U .
C68 C 0.7018 0.8323 0.5691 0.049 Uani 1 1 d . . .
C69 C 0.7084 0.8516 0.6160 0.050 Uani 1 1 d . . .
C74 C 0.6702 0.8669 0.6412 0.067 Uani 1 1 d . . .
H74 H 0.6398 0.8636 0.6293 0.081 Uiso 1 1 calc R U .
C73 C 0.6761 0.8869 0.6832 0.072 Uani 1 1 d . . .
H73 H 0.6496 0.8966 0.6996 0.086 Uiso 1 1 calc R U .
C71 C 0.7597 0.8758 0.6778 0.055 Uani 1 1 d . . .
H71 H 0.7900 0.8784 0.6899 0.066 Uiso 1 1 calc R U .
C70 C 0.7537 0.8547 0.6349 0.052 Uani 1 1 d . . .
H70 H 0.7798 0.8426 0.6189 0.063 Uiso 1 1 calc R U .
C62 C 0.5000 0.8011 0.7500 0.086 Uani 1 2 d S T P
H62 H 0.5000 0.8457 0.7500 0.103 Uiso 1 2 calc R U P
N1 N 0.3334 0.4652 0.5011 0.146 Uani 1 1 d . . .
C46 C 0.3174 0.4145 0.5273 0.151 Uani 1 1 d . . .
H46A H 0.2835 0.4151 0.5280 0.226 Uiso 1 1 calc R U .
H46B H 0.3300 0.4194 0.5563 0.226 Uiso 1 1 calc R U .
H46C H 0.3278 0.3744 0.5154 0.226 Uiso 1 1 calc R U .
C45 C 0.3061 0.5022 0.4696 0.383 Uani 1 1 d . . .
H45A H 0.2852 0.5305 0.4847 0.574 Uiso 1 1 calc R U .
H45B H 0.2880 0.4737 0.4514 0.574 Uiso 1 1 calc R U .
H45C H 0.3272 0.5269 0.4521 0.574 Uiso 1 1 calc R U .
C44 C 0.3789 0.4858 0.5080 0.126 Uani 1 1 d . . .
H44 H 0.3962 0.4645 0.5296 0.151 Uiso 1 1 calc R U .
O100 O 0.5011 0.9270 0.4333 0.173 Uani 1 1 d G . .
O101 O 0.4595 0.8403 0.3917 0.084 Uani 1 1 d G . .
O21 O 0.5077 0.5038 0.4541 0.179 Uani 1 1 d . . .
N2 N 0.5428 0.4303 0.4195 0.173 Uani 1 1 d . . .
C82 C 0.5964 1.1064 0.4691 0.318 Uani 0.5 1 d . . P
N3 N 0.6206 1.0420 0.4583 0.050 Uani 0.5 1 d . . P
C83 C 0.6640 1.0588 0.4313 0.050 Uani 0.5 1 d . . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Ca1 O2 90.4 . .
O4 Ca1 O5 85.0 . .
O2 Ca1 O5 96.8 . .
O4 Ca1 O3 158.9 . .
O2 Ca1 O3 99.6 . .
O5 Ca1 O3 75.4 . .
O4 Ca1 O14 91.6 . .
O2 Ca1 O14 173.6 . .
O5 Ca1 O14 77.4 . .
O3 Ca1 O14 76.6 . .
O4 Ca1 O1 115.6 . .
O2 Ca1 O1 104.6 . .
O5 Ca1 O1 149.7 . .
O3 Ca1 O1 80.0 . .
O14 Ca1 O1 79.9 . .
O4 Ca1 O2 76.7 . 2_655
O2 Ca1 O2 74.9 . 2_655
O5 Ca1 O2 159.7 . 2_655
O3 Ca1 O2 123.8 . 2_655
O14 Ca1 O2 111.4 . 2_655
O1 Ca1 O2 49.8 . 2_655
O4 Ca1 C1 94.3 . .
O2 Ca1 C1 92.4 . .
O5 Ca1 C1 170.7 . .
O3 Ca1 C1 103.8 . .
O14 Ca1 C1 93.4 . .
O1 Ca1 C1 25.2 . .
O2 Ca1 C1 25.1 2_655 .
O4 Ca1 Ca2 104.0 . .
O2 Ca1 Ca2 133.2 . .
O5 Ca1 Ca2 42.5 . .
O3 Ca1 Ca2 55.8 . .
O14 Ca1 Ca2 40.4 . .
O1 Ca1 Ca2 108.3 . .
O2 Ca1 Ca2 151.4 2_655 .
C1 Ca1 Ca2 129.4 . .
O4 Ca1 Ca1 67.5 . 2_655
O2 Ca1 Ca1 43.5 . 2_655
O5 Ca1 Ca1 127.9 . 2_655
O3 Ca1 Ca1 131.5 . 2_655
O14 Ca1 Ca1 142.6 . 2_655
O1 Ca1 Ca1 81.9 . 2_655
O2 Ca1 Ca1 35.7 2_655 2_655
C1 Ca1 Ca1 59.6 . 2_655
Ca2 Ca1 Ca1 169.2 . 2_655
O6 Ca2 O8 166.2 . .
O6 Ca2 O7 105.2 . .
O8 Ca2 O7 83.6 . .
O6 Ca2 O14 107.3 . .
O8 Ca2 O14 79.5 . .
O7 Ca2 O14 107.3 . .
O6 Ca2 O9 89.1 . .
O8 Ca2 O9 83.4 . .
O7 Ca2 O9 71.9 . .
O14 Ca2 O9 162.9 . .
O6 Ca2 O10 89.0 . .
O8 Ca2 O10 86.0 . .
O7 Ca2 O10 158.2 . .
O14 Ca2 O10 51.8 . .
O9 Ca2 O10 125.9 . .
O6 Ca2 O15 81.5 . .
O8 Ca2 O15 84.8 . .
O7 Ca2 O15 123.3 . .
O14 Ca2 O15 124.6 . .
O9 Ca2 O15 51.7 . .
O10 Ca2 O15 74.6 . .
O6 Ca2 O5 52.5 . .
O8 Ca2 O5 140.9 . .
O7 Ca2 O5 79.6 . .
O14 Ca2 O5 72.4 . .
O9 Ca2 O5 123.2 . .
O10 Ca2 O5 96.9 . .
O15 Ca2 O5 133.7 . .
O6 Ca2 C24 26.0 . .
O8 Ca2 C24 166.7 . .
O7 Ca2 C24 94.3 . .
O14 Ca2 C24 88.7 . .
O9 Ca2 C24 108.4 . .
O10 Ca2 C24 91.5 . .
O15 Ca2 C24 107.1 . .
O5 Ca2 C24 26.6 . .
O6 Ca2 C27 98.9 . .
O8 Ca2 C27 82.0 . .
O7 Ca2 C27 133.0 . .
O14 Ca2 C27 25.9 . .
O9 Ca2 C27 148.9 . .
O10 Ca2 C27 25.8 . .
O15 Ca2 C27 99.6 . .
O5 Ca2 C27 84.1 . .
C24 Ca2 C27 90.0 . .
O6 Ca2 C47 83.3 . .
O8 Ca2 C47 84.9 . .
O7 Ca2 C47 97.8 . .
O14 Ca2 C47 148.5 . .
O9 Ca2 C47 26.0 . .
O10 Ca2 C47 100.3 . .
O15 Ca2 C47 25.8 . .
O5 Ca2 C47 132.1 . .
C24 Ca2 C47 108.4 . .
C27 Ca2 C47 124.9 . .
O6 Ca2 O3 111.1 . .
O8 Ca2 O3 82.6 . .
O7 Ca2 O3 44.8 . .
O14 Ca2 O3 63.1 . .
O9 Ca2 O3 116.1 . .
O10 Ca2 O3 114.8 . .
O15 Ca2 O3 163.6 . .
O5 Ca2 O3 60.7 . .
C24 Ca2 O3 86.6 . .
C27 Ca2 O3 89.0 . .
C47 Ca2 O3 141.6 . .
O17 Ca3 O12 88.4 . .
O17 Ca3 O13 92.0 . .
O12 Ca3 O13 85.8 . .
O17 Ca3 O9 100.6 . .
O12 Ca3 O9 168.1 . .
O13 Ca3 O9 86.2 . .
O17 Ca3 O7 174.8 . .
O12 Ca3 O7 95.8 . .
O13 Ca3 O7 91.4 . .
O9 Ca3 O7 75.7 . .
O17 Ca3 O11 80.0 . .
O12 Ca3 O11 96.0 . .
O13 Ca3 O11 171.7 . .
O9 Ca3 O11 93.2 . .
O7 Ca3 O11 96.5 . .
O17 Ca3 Ca2 139.1 . .
O12 Ca3 Ca2 130.5 . .
O13 Ca3 Ca2 80.6 . .
O9 Ca3 Ca2 39.1 . .
O7 Ca3 Ca2 37.9 . .
O11 Ca3 Ca2 104.1 . .
O20 Ca4 O21 89.0 . .
O20 Ca4 O10 98.3 . .
O21 Ca4 O10 79.5 . .
O20 Ca4 O15 177.5 . .
O21 Ca4 O15 91.9 . .
O10 Ca4 O15 79.6 . .
O20 Ca4 O21 83.3 . 5_666
O21 Ca4 O21 72.8 . 5_666
O10 Ca4 O21 152.3 . 5_666
O15 Ca4 O21 99.3 . 5_666
O20 Ca4 O19 95.7 . .
O21 Ca4 O19 162.9 . .
O10 Ca4 O19 83.5 . .
O15 Ca4 O19 82.8 . .
O21 Ca4 O19 124.1 5_666 .
O20 Ca4 N2 83.5 . 5_666
O21 Ca4 N2 122.0 . 5_666
O10 Ca4 N2 158.4 . 5_666
O15 Ca4 N2 98.0 . 5_666
O21 Ca4 N2 49.3 5_666 5_666
O19 Ca4 N2 74.9 . 5_666
O20 Ca4 C80 82.5 . 5_666
O21 Ca4 C80 95.1 . 5_666
O10 Ca4 C80 174.5 . 5_666
O15 Ca4 C80 99.8 . 5_666
O21 Ca4 C80 22.3 5_666 5_666
O19 Ca4 C80 101.8 . 5_666
N2 Ca4 C80 26.9 5_666 5_666
O20 Ca4 Ca2 137.6 . .
O21 Ca4 Ca2 87.4 . .
O10 Ca4 Ca2 39.6 . .
O15 Ca4 Ca2 40.2 . .
O21 Ca4 Ca2 135.0 5_666 .
O19 Ca4 Ca2 78.0 . .
N2 Ca4 Ca2 132.7 5_666 .
C80 Ca4 Ca2 139.9 5_666 .
O20 Ca4 Ca4 85.1 . 5_666
O21 Ca4 Ca4 37.0 . 5_666
O10 Ca4 Ca4 116.5 . 5_666
O15 Ca4 Ca4 97.0 . 5_666
O21 Ca4 Ca4 35.8 5_666 5_666
O19 Ca4 Ca4 159.7 . 5_666
N2 Ca4 Ca4 85.0 5_666 5_666
C80 Ca4 Ca4 58.1 5_666 5_666
Ca2 Ca4 Ca4 114.7 . 5_666
C1 O1 Ca1 99.1 . .
C1 O2 Ca1 156.5 2_655 .
C1 O2 Ca1 85.9 2_655 2_655
Ca1 O2 Ca1 100.8 . 2_655
C21 O3 Ca1 137.2 . .
C21 O3 Ca2 78.7 . .
Ca1 O3 Ca2 84.6 . .
C19 O4 Ca1 135.2 . .
C24 O5 Ca1 148.9 . .
C24 O5 Ca2 88.2 . .
Ca1 O5 Ca2 99.1 . .
C24 O6 Ca2 97.4 . .
C21 O7 Ca3 141.2 . .
C21 O7 Ca2 111.2 . .
Ca3 O7 Ca2 105.5 . .
C47 O9 Ca3 155.8 . .
C47 O9 Ca2 94.6 . .
Ca3 O9 Ca2 104.3 . .
C27 O10 Ca4 155.6 . .
C27 O10 Ca2 92.2 . .
Ca4 O10 Ca2 103.4 . .
C54 O13 Ca3 135.2 . .
C27 O14 Ca1 135.5 . .
C27 O14 Ca2 94.2 . .
Ca1 O14 Ca2 100.6 . .
C47 O15 Ca4 163.5 . .
C47 O15 Ca2 92.3 . .
Ca4 O15 Ca2 102.0 . .
C68 O17 Ca3 139.1 . .
O21 C80 N2 102.3 . .
O21 C80 Ca4 46.5 . 5_666
N2 C80 Ca4 55.8 . 5_666
C44 O20 Ca4 137.7 . .
O16 C54 O13 122.2 . .
O16 C54 C55 117.9 . .
O13 C54 C55 119.9 . .
C60 C55 C56 115.7 . .
C60 C55 C54 123.3 . .
C56 C55 C54 121.0 . .
C55 C60 C59 122.1 . .
C58 C59 C60 120.4 . .
C57 C58 C59 115.4 . .
C57 C58 C61 123.8 . .
C59 C58 C61 120.7 . .
C62 C61 C63 117.2 . .
C62 C61 C58 123.4 . .
C63 C61 C58 119.4 . .
C64 C63 C61 122.1 . .
C63 C64 C63 118.2 . 2_656
C63 C64 C65 120.9 . .
C63 C64 C65 120.9 2_656 .
C66 C65 C66 115.2 2_656 .
C66 C65 C64 122.4 2_656 .
C66 C65 C64 122.4 . .
C67 C66 C65 122.5 . .
C66 C67 C20 121.3 . 5_666
C67 C20 C67 117.3 6_565 5_666
C67 C20 C19 121.4 6_565 .
C67 C20 C19 121.4 5_666 .
O4 C19 O4 124.7 . 2_655
O4 C19 C20 117.7 . .
O4 C19 C20 117.7 2_655 .
C48 C53 C52 119.7 . .
C51 C52 C53 122.5 . .
C52 C51 C50 116.6 . .
C52 C51 C11 121.9 . 8_566
C50 C51 C11 121.5 . 8_566
C10 C11 C12 118.5 . .
C10 C11 C51 120.5 . 8_465
C12 C11 C51 120.9 . 8_465
C13 C12 C11 121.1 . .
C12 C13 C14 118.4 . .
C12 C13 C15 121.3 . .
C14 C13 C15 120.2 . .
C17 C15 C16 118.4 . .
C17 C15 C13 122.4 . .
C16 C15 C13 119.2 . .
C15 C17 C18 121.2 . .
C25 C18 C17 120.1 3_455 .
C26 C25 C18 119.2 . 3_545
C26 C25 C24 119.4 . .
C18 C25 C24 121.4 3_545 .
O6 C24 O5 121.3 . .
O6 C24 C25 119.3 . .
O5 C24 C25 119.4 . .
O6 C24 Ca2 56.5 . .
O5 C24 Ca2 65.2 . .
C25 C24 Ca2 171.3 . .
C55 C56 C57 121.8 . .
C58 C57 C56 124.5 . .
O2 C1 O1 123.0 2_655 .
O2 C1 C2 117.7 2_655 .
O1 C1 C2 119.3 . .
O2 C1 Ca1 69.0 2_655 .
O1 C1 Ca1 55.8 . .
C2 C1 Ca1 163.5 . .
O15 C47 O9 121.0 . .
O15 C47 C48 120.2 . .
O9 C47 C48 118.8 . .
O15 C47 Ca2 62.0 . .
O9 C47 Ca2 59.4 . .
C48 C47 Ca2 176.2 . .
C30 C29 C28 120.3 . .
C33 C28 C29 119.5 . .
C33 C28 C27 120.8 . .
C29 C28 C27 119.6 . .
O10 C27 O14 121.8 . .
O10 C27 C28 119.6 . .
O14 C27 C28 118.6 . .
O10 C27 Ca2 62.0 . .
O14 C27 Ca2 59.8 . .
C28 C27 Ca2 178.1 . .
C28 C33 C32 119.9 . .
C33 C32 C31 121.2 . .
C30 C31 C32 118.1 . .
C30 C31 C34 120.5 . .
C32 C31 C34 121.3 . .
C35 C34 C39 117.9 . .
C35 C34 C31 119.6 . .
C39 C34 C31 122.4 . .
C38 C39 C34 120.9 . .
C37 C38 C39 118.8 . .
C37 C38 C40 120.9 . .
C39 C38 C40 120.3 . .
C38 C37 C36 122.2 . .
C35 C36 C37 117.9 . .
C35 C36 C72 119.6 . 8_465
C37 C36 C72 122.4 . 8_465
C36 C35 C34 122.2 . .
C71 C72 C73 117.9 . .
C71 C72 C36 120.4 . 8_566
C73 C72 C36 121.8 . 8_566
C41 C40 C42 117.6 . .
C41 C40 C38 122.0 . .
C42 C40 C38 120.3 . .
C43 C42 C40 120.3 . .
C42 C43 C22 121.3 . 3_445
C23 C22 C43 118.8 . 3
C23 C22 C21 119.3 . .
C43 C22 C21 121.9 3 .
O3 C21 O7 123.1 . .
O3 C21 C22 118.9 . .
O7 C21 C22 118.0 . .
O3 C21 Ca2 78.4 . .
O7 C21 Ca2 46.5 . .
C22 C21 Ca2 159.4 . .
C22 C23 C41 120.9 . 3
C23 C41 C40 121.1 3_445 .
C29 C30 C31 120.9 . .
C8 C2 C3 118.3 . .
C8 C2 C1 122.4 . .
C3 C2 C1 119.3 . .
C6 C8 C2 121.8 . .
C8 C6 C5 121.3 . .
C4 C5 C6 115.8 . .
C4 C5 C9 120.9 . .
C6 C5 C9 123.3 . .
C14 C9 C10 116.6 . .
C14 C9 C5 121.5 . .
C10 C9 C5 121.8 . .
C9 C14 C13 123.1 . .
C11 C10 C9 122.3 . .
C3 C4 C5 122.5 . .
C4 C3 C2 120.0 . .
C49 C50 C51 121.1 . .
C48 C49 C50 121.5 . .
C49 C48 C53 118.6 . .
C49 C48 C47 120.8 . .
C53 C48 C47 120.6 . .
C15 C16 C26 120.8 . 3_455
C25 C26 C16 120.3 . 3_545
O18 C68 O17 124.7 . .
O18 C68 C69 118.4 . .
O17 C68 C69 116.9 . .
C74 C69 C70 118.5 . .
C74 C69 C68 121.1 . .
C70 C69 C68 120.5 . .
C73 C74 C69 121.3 . .
C74 C73 C72 121.2 . .
C72 C71 C70 120.8 . .
C71 C70 C69 120.2 . .
C61 C62 C61 123.2 . 2_656
C44 N1 C46 117.2 . .
C44 N1 C45 115.2 . .
C46 N1 C45 127.5 . .
O20 C44 N1 127.4 . .
C80 O21 Ca4 141.5 . .
C80 O21 Ca4 111.2 . 5_666
Ca4 O21 Ca4 107.2 . 5_666
C80 N2 Ca4 97.3 . 5_666
C83 N3 C82 106.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O4 2.2920 .
Ca1 O2 2.3097 .
Ca1 O5 2.3645 .
Ca1 O3 2.4054 .
Ca1 O14 2.4059 .
Ca1 O1 2.4377 .
Ca1 O2 2.7252 2_655
Ca1 C1 2.9114 .
Ca1 Ca2 3.7591 .
Ca1 Ca1 3.8873 2_655
Ca2 O6 2.3824 .
Ca2 O8 2.4027 .
Ca2 O7 2.4328 .
Ca2 O14 2.4788 .
Ca2 O9 2.4822 .
Ca2 O10 2.5258 .
Ca2 O15 2.5398 .
Ca2 O5 2.5708 .
Ca2 C24 2.8316 .
Ca2 C27 2.8596 .
Ca2 C47 2.8755 .
Ca2 O3 3.1247 .
Ca3 O17 2.2954 .
Ca3 O12 2.3251 .
Ca3 O13 2.3426 .
Ca3 O9 2.3468 .
Ca3 O7 2.3570 .
Ca3 O11 2.3615 .
Ca4 O20 2.3742 .
Ca4 O21 2.3778 .
Ca4 O10 2.3795 .
Ca4 O15 2.4152 .
Ca4 O21 2.4499 5_666
Ca4 O19 2.4716 .
Ca4 N2 2.6272 5_666
Ca4 C80 3.1508 5_666
Ca4 Ca4 3.8863 5_666
O1 C1 1.2534 .
O2 C1 1.2393 2_655
O2 Ca1 2.7252 2_655
O3 C21 1.2415 .
O4 C19 1.2592 .
O5 C24 1.2694 .
O6 C24 1.2531 .
O7 C21 1.2734 .
O9 C47 1.2645 .
O10 C27 1.2465 .
O13 C54 1.2463 .
O14 C27 1.2541 .
O15 C47 1.2504 .
O16 C54 1.2370 .
O17 C68 1.2416 .
O18 C68 1.2402 .
C80 O21 1.2836 .
C80 N2 1.4391 .
C80 Ca4 3.1509 5_666
O20 C44 1.1769 .
C54 C55 1.5004 .
C55 C60 1.3024 .
C55 C56 1.3159 .
C60 C59 1.4538 .
C59 C58 1.3080 .
C58 C57 1.3066 .
C58 C61 1.4939 .
C61 C62 1.3762 .
C61 C63 1.4222 .
C63 C64 1.3754 .
C64 C63 1.3754 2_656
C64 C65 1.4732 .
C65 C66 1.3976 2_656
C65 C66 1.3976 .
C66 C67 1.3552 .
C67 C20 1.3835 5_666
C20 C67 1.3835 6_565
C20 C67 1.3835 5_666
C20 C19 1.4833 .
C19 O4 1.2593 2_655
C53 C48 1.3798 .
C53 C52 1.3933 .
C52 C51 1.3762 .
C51 C50 1.3888 .
C51 C11 1.4959 8_566
C11 C10 1.3815 .
C11 C12 1.3947 .
C11 C51 1.4958 8_465
C12 C13 1.3946 .
C13 C14 1.3946 .
C13 C15 1.4873 .
C15 C17 1.3730 .
C15 C16 1.3845 .
C17 C18 1.3864 .
C18 C25 1.3812 3_455
C25 C26 1.3763 .
C25 C18 1.3813 3_545
C25 C24 1.4900 .
C56 C57 1.3745 .
C1 O2 1.2393 2_655
C1 C2 1.5025 .
C47 C48 1.5068 .
C29 C30 1.3862 .
C29 C28 1.3962 .
C28 C33 1.3860 .
C28 C27 1.4987 .
C33 C32 1.3914 .
C32 C31 1.3981 .
C31 C30 1.3960 .
C31 C34 1.4813 .
C34 C35 1.4022 .
C34 C39 1.4030 .
C39 C38 1.3973 .
C38 C37 1.3733 .
C38 C40 1.4898 .
C37 C36 1.3987 .
C36 C35 1.3770 .
C36 C72 1.4912 8_465
C72 C71 1.3798 .
C72 C73 1.4048 .
C72 C36 1.4911 8_566
C40 C41 1.3902 .
C40 C42 1.4205 .
C42 C43 1.3768 .
C43 C22 1.3835 3_445
C22 C23 1.3814 .
C22 C43 1.3836 3
C22 C21 1.5019 .
C23 C41 1.3842 3
C41 C23 1.3842 3_445
C2 C8 1.3749 .
C2 C3 1.3934 .
C8 C6 1.3724 .
C6 C5 1.4169 .
C5 C4 1.3939 .
C5 C9 1.4823 .
C9 C14 1.3738 .
C9 C10 1.4226 .
C4 C3 1.3877 .
C50 C49 1.3874 .
C49 C48 1.3607 .
C16 C26 1.3880 3_455
C26 C16 1.3880 3_545
C68 C69 1.5035 .
C69 C74 1.3760 .
C69 C70 1.3992 .
C74 C73 1.3639 .
C71 C70 1.3960 .
C62 C61 1.3763 2_656
N1 C44 1.3692 .
N1 C46 1.4083 .
N1 C45 1.4471 .
O21 Ca4 2.4500 5_666
N2 Ca4 2.6273 5_666
C82 N3 1.5463 .
N3 C83 1.5334 .
